1UYU

Xenon COMPLEX OF wildtype P450CAM FROM PSEUDOMONAS PUTIDA


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP7.4275CRYSTALS WERE GROWN USING THE SITTING DROP GEOMETRY AT 2 DEG. C. 5 UL OF 30 MG/ML P450 IN 50 MM TRIS HCL, 250 MM KCL, 0.5 MM CAMPHOR WERE MIXED WITH AN EQUAL VOLUME OF THE RESERVOIR SOLUTION (27-30% PEG 4000, 100 MM DTE, SAME BUFFER AS PROTEIN)., pH 7.40
Crystal Properties
Matthews coefficientSolvent content
2.1442.55

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 67.2α = 90
b = 62.3β = 90.5
c = 95.3γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCDMIRRORSMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRFESRF

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)Net I Over Average Sigma (I)RedundancyNumber Reflections (All)Number Reflections (Observed)Observed Criterion Sigma (F)Observed Criterion Sigma (I)B (Isotropic) From Wilson Plot
121999.70.1219.33.825328232.91
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
122.199.90.4834.23.3

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 1DZ8219.845061826631000.190.1870.236RANDOM31.9
Temperature Factor Modeling
Anisotropic B[1][1]Anisotropic B[1][2]Anisotropic B[1][3]Anisotropic B[2][2]Anisotropic B[2][3]Anisotropic B[3][3]
0.450.77-0.15-0.29
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.671
r_scangle_it3.184
r_scbond_it1.905
r_angle_refined_deg1.421
r_mcangle_it1.237
r_angle_other_deg0.971
r_mcbond_it0.637
r_symmetry_vdw_other0.271
r_nbd_other0.232
r_symmetry_hbond_refined0.22
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.671
r_scangle_it3.184
r_scbond_it1.905
r_angle_refined_deg1.421
r_mcangle_it1.237
r_angle_other_deg0.971
r_mcbond_it0.637
r_symmetry_vdw_other0.271
r_nbd_other0.232
r_symmetry_hbond_refined0.22
r_nbd_refined0.217
r_metal_ion_refined0.2
r_xyhbond_nbd_refined0.196
r_symmetry_vdw_refined0.137
r_nbtor_other0.086
r_chiral_restr0.081
r_bond_refined_d0.011
r_gen_planes_refined0.006
r_gen_planes_other0.005
r_bond_other_d0.002
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
r_xyhbond_nbd_other
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms6406
Nucleic Acid Atoms
Solvent Atoms452
Heterogen Atoms119

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XSCALEdata scaling